Receptor
PDB id Resolution Class Description Source Keywords
4KV4 2 Å NON-ENZYME: OTHER BRD4 BROMODOMAIN 2 IN COMPLEX WITH ACETYLATED REL PEPTIDE HOMO SAPIENS REL P65 BROMODOMAIN TRANSCRIPTION
Ref.: BRD4 MAINTAINS CONSTITUTIVELY ACTIVE NF-KAPPA B IN CELLS BY BINDING TO ACETYLATED RELA. ONCOGENE V. 33 2395 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTT A:201;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
THR PHE ALY SER ILE MET LYS B:1;
Valid;
none;
submit data
621.756 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UEX 2.29 Å NON-ENZYME: OTHER BRD4_BD2_A-1497627 HOMO SAPIENS SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED, STRUCTURE-ENABLED DISCOVERY OF NOVE PYRIDONES AND PYRIDONE MACROCYCLES AS POTENT BROMOD EXTRA-TERMINAL DOMAIN (BET) FAMILY BROMODOMAIN INHI J. MED. CHEM. V. 60 3828 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
2 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
3 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
4 5UEU - 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
5 4Z93 Ki = 12.2 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
6 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
7 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
2 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
3 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
4 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
5 4Z93 Ki = 12.2 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
6 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
7 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
8 5DFD - 59E C23 H21 N5 O3 Cc1nnc2n1-....
9 5XHK - LDR C13 H9 N O c1ccc2c(c1....
10 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
11 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
12 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
13 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
14 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
15 5DW1 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
16 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
17 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
18 5A7C ic50 = 0.00000001 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
19 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
20 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
21 5UOO ic50 = 7.2 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
50% Homology Family (246)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4IOO - BAE C6 H13 N O CC(C)(C)C(....
2 5I88 ic50 = 0.46 uM 69G C20 H21 N3 O2 C/C=C/CN1C....
3 5DX4 ic50 = 0.41 uM E0C C20 H17 Br N2 O4 S CCN1c2ccc(....
4 3JVK Kd = 118 uM GLY GLY ALY ALA PRO ARG LYS GLN n/a n/a
5 4HBX ic50 = 1.9 uM 14X C13 H17 N3 O3 S CN1Cc2cc(c....
6 4NUE Ki = 0.15 uM NUE C19 H19 N5 O3 S Cc1cc(c(c(....
7 4HXR ic50 = 4.1 uM 1A4 C13 H10 N2 O3 S3 c1cc(cc(c1....
8 5TI5 ic50 = 41 uM 7CN C16 H13 Br N2 O3 S c1cc(cc(c1....
9 4O7C ic50 = 10 uM 2RK C22 H23 N5 O C1CNCCC1C2....
10 4IOQ - BAQ C4 H7 N O C1CC(=O)NC....
11 4HXK - 1AJ C11 H11 N3 O S c1csc2c1CN....
12 2YEL ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
13 4BW4 ic50 = 631 nM 9B6 C22 H16 F3 N5 O4 Cc1c(c(on1....
14 4O72 ic50 = 1 uM 2R4 C25 H19 N O3 S c1ccc2c(c1....
15 5F63 Kd = 12 nM 5W2 C28 H35 Cl F N7 O3 S Cc1cnc(nc1....
16 5HLS ic50 = 0.039 uM 62G C20 H16 Cl N3 O2 Cc1c-2c(on....
17 4HBW ic50 = 4.8 uM 14Z C11 H15 N3 O3 S CCNS(=O)(=....
18 4OGI Kd = 37 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
19 5TI7 ic50 = 11 uM 7CQ C17 H19 Br N2 O4 S COc1ccc(cc....
20 4J0S ic50 = 0.382 uM 1H3 C18 H17 N O3 Cc1c(c(on1....
21 4F3I ic50 = 0.03 uM 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
22 4QZS Kd = 89 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
23 4WIV Kd = 550 nM 3P2 C21 H23 N5 O Cc1c(c(on1....
24 3P5O Kd = 50.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
25 4UIX ic50 = 50 nM TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
26 4HXS ic50 = 4.1 uM 1A3 C16 H14 N2 O3 S2 c1ccc(cc1)....
27 5HM0 ic50 = 0.44 uM 62V C18 H13 Cl N2 O Cc1c-2c(on....
28 5DLX Kd = 2 uM 5D2 C25 H33 Cl N8 O Cc1nnc2n1n....
29 5TI2 ic50 = 24 uM 7CJ C16 H15 F N2 O3 S c1cc(cc(c1....
30 5D3H Kd = 7.9 uM 57G C20 H27 N3 O6 S CCc1c(c([n....
31 4MEP ic50 = 4.7 uM 24Y C19 H14 Cl N5 O Cc1cccnc1n....
32 4YH4 ic50 = 26 uM Y81 C20 H15 N3 O2 c1ccc(cc1)....
33 5D3N Kd = 9.2 uM L40 C18 H23 N3 O4 S CCc1c(c([n....
34 5D26 Kd = 0.81 uM L28 C19 H26 N4 O5 S CCc1c(c([n....
35 3MUK Kd = 380 uM ALA THR PRK ALA ALA ARG LYS SER n/a n/a
36 4J3I Kd = 8.93 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
37 4QB3 Kd = 3.4 uM 30M C17 H21 N3 O2 CC(=O)NCCC....
38 4LZS Kd = 16 uM L46 C11 H16 N2 O2 CCc1c(c([n....
39 4O71 ic50 = 18 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
40 4CFL Kd = 1.33 uM 8DQ C19 H18 N2 O2 c1ccc(cc1)....
41 4C67 - L5S C15 H12 N4 S Cc1nnc2n1-....
42 4QR3 ic50 = 1.4 uM BNJ C14 H16 N2 O3 S2 c1cc(cc(c1....
43 4ZC9 - 4MW C38 H37 Cl N8 O7 S Cc1c(sc-2c....
44 4MEO - 25V C18 H16 N2 O2 Cc1cc(c2cc....
45 4LRG ic50 = 0.026 uM 1XB C20 H18 Cl N3 O2 S Cc1c(sc-2c....
46 5TI3 ic50 = 44 uM 7CG C16 H14 Br2 N2 O3 S c1cc(cc(c1....
47 4HXP - 1A5 C10 H10 N2 O3 c1cc(ccc1C....
48 4O7E ic50 = 5.7 uM 2RN C20 H15 N3 O c1ccc(cc1)....
49 4O74 ic50 = 0.025 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
50 4BW2 ic50 = 6.31 uM UTH C24 H24 N4 O3 Cc1c(c(on1....
51 5CS8 ic50 = 2.29 uM EB8 C21 H18 N2 O5 S CCN1c2ccc(....
52 3U5J Kd = 2.46 uM 08H C17 H13 Cl N4 Cc1nnc2n1-....
53 5EIS ic50 = 2.6 uM 5OU C14 H13 Cl N4 O2 CCn1cnc2c1....
54 3U5L Kd = 0.64 uM 08K C17 H14 Cl N5 Cc1nnc2n1-....
55 4QR4 ic50 = 0.25 uM BNK C14 H15 Cl N2 O3 S2 c1cc(c(cc1....
56 4O7A ic50 = 19 uM 2RF C16 H10 Cl2 N2 O3 c1cc(cc(c1....
57 5F61 Kd = 35 nM 5W0 C26 H34 F N7 O2 S Cc1cnc(nc1....
58 4HXN - 1A7 C9 H6 F N O S c1ccc(c(c1....
59 5TI4 ic50 = 26 uM 7CM C16 H14 Cl F N2 O3 S c1cc(cc(c1....
60 4NUD Ki < 0.0845 uM NUD C18 H17 N5 O3 S Cc1cc(c(cc....
61 4O7B ic50 = 20 uM 2RJ C26 H26 F N5 O Cc1cccc(c1....
62 5CPE ic50 = 0.45 uM EB2 C20 H24 N2 O3 S CCN1c2ccc(....
63 5DW2 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
64 5D3P Kd = 7.4 uM 57E C19 H21 N3 O4 S CCc1c(c([n....
65 4PCE ic50 = 7 uM 2N0 C17 H19 N O CCc1cc2c(n....
66 5D25 Kd = 0.46 uM 56M C19 H25 N3 O5 S CCN(CC)S(=....
67 5DLZ Kd = 1.8 uM 5D1 C28 H35 N3 O3 Cc1cccc(c1....
68 4J0R ic50 = 0.386 uM 1H2 C18 H17 N O3 Cc1c(c(on1....
69 5F60 Kd = 43 nM 5VZ C26 H34 Cl N7 O2 S Cc1cnc(nc1....
70 4HXO - 1A6 C11 H10 N4 O S Cc1cc(on1)....
71 5CRM ic50 = 1.09 uM EB5 C15 H16 N2 O3 S CCNS(=O)(=....
72 5CQT ic50 = 0.13 uM EB3 C19 H22 N2 O3 S CCN1c2ccc(....
73 5KHM Ki = 5.012 nM XNH C25 H33 N7 O3 C[C@@H]1C(....
74 4Z1S ic50 = 0.79 uM 559 C23 H21 Cl N6 Cc1nnc2n1-....
75 4MR3 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
76 5ULA Ki = 77 nM 5MJ C20 H19 Cl N2 O3 CC1=C(CCC1....
77 4O78 ic50 = 4.6 uM SAV C21 H22 N6 O3 Cc1c2ccc(c....
78 4OGJ Kd = 164 nM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
79 5A85 ic50 = 3.98 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
80 5TI6 ic50 = 21 uM 7CO C16 H14 F2 N2 O3 S c1cc(cc(c1....
81 4MR4 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
82 4QR5 ic50 = 0.06 uM BNM C18 H21 N3 O4 S2 c1c(cc(cc1....
83 4MEQ - 25O C12 H11 N5 Cc1cc(n2c(....
84 4O77 ic50 = 2.5 uM 2RE C20 H14 F N3 O c1cc(ccc1c....
85 5EI4 ic50 = 26.4 uM 5NV C17 H17 Cl N8 O2 S CCn1c(nc2c....
86 5CY9 ic50 = 0.73 uM E0A C17 H20 N2 O3 S CCCCS(=O)(....
87 5CRZ ic50 = 0.45 uM EB7 C19 H14 Cl F N2 O3 S CCN1c2ccc(....
88 5AD2 Kd = 63 nM ETU C24 H30 Cl N7 O2 C[C@@H]1C(....
89 4E96 ic50 = 0.22 uM 0NS C16 H17 N3 O4 S CN1Cc2cc(c....
90 5D0C ic50 = 3.18 uM E0B C21 H25 N3 O4 S CCN1c2ccc(....
91 4O7F ic50 = 13 uM 2RQ C25 H24 F N5 O2 COc1ccccc1....
92 5CP5 Kd = 1.234 uM EB0 C19 H15 F N2 O3 S CCN1c2ccc(....
93 4CFK Kd = 1.83 uM LY2 C19 H17 N O3 c1ccc(cc1)....
94 5D3R - 57C C23 H31 N3 O4 S CCCc1c(c([....
95 4NUC Ki = 0.91 uM 435 C19 H18 N4 O3 S Cc1cc(cc(c....
96 4HXL ic50 = 2.2 uM 1A9 C22 H25 N3 O4 S3 c1cc(sc1)S....
97 5D3L Kd = 0.88 uM 57F C21 H29 N3 O5 S CCc1c(c([n....
98 4A9L - P9L C14 H19 N3 O4 S CN1Cc2cc(c....
99 4XYA Kd = 1370 nM 43S C13 H8 Br N5 O c1coc2c1cc....
100 4C66 - H4C C17 H16 Cl N4 S CCc1cc2c(s....
101 4O76 ic50 = 0.13 uM 1M3 C26 H35 N7 O2 S Cc1cnc(nc1....
102 5LJ2 ic50 = 16 uM 6XW C25 H32 N6 O4 S CC1=Cc2c(c....
103 5I80 ic50 = 0.092 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
104 4O75 ic50 = 21 uM 2RC C23 H26 F N6 O9 P CC1(C(=O)N....
105 3ZYU ic50 = 0.1 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
106 4Z1Q ic50 = 0.015 uM 558 C23 H21 Cl N6 Cc1nnc2n1-....
107 5IGK Kd = 41.8 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
108 5KDH Ki = 0.37 uM 6RX C18 H17 N3 O4 CCN1C2=C([....
109 4PS5 ic50 = 0.29 uM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
110 5D24 Kd = 5.8 uM L26 C18 H21 N3 O4 CCc1c(c([n....
111 5ACY Kd = 6.4 nM 9S3 C30 H35 N3 O C[C@H]1C[C....
112 5HCL ic50 = 6 mM 5Y9 C4 H9 N O CC(=O)N(C)....
113 5COI ic50 = 2.58 uM 55K C20 H22 N2 O5 S CCN1c2ccc(....
114 4HXM ic50 = 0.79 uM 1A8 C17 H17 N3 O4 S3 CCCC(=O)Nc....
115 5F62 Kd = 6.8 nM 5W1 C26 H33 Cl F N7 O2 S Cc1cnc(nc1....
116 5D3S Kd = 1.3 uM 579 C20 H24 F N3 O5 S CCc1c(c([n....
117 4LYW Kd = 237 nM 21Q C20 H27 N3 O5 S CCc1c(c([n....
118 4HBV ic50 = 23 uM 15E C9 H9 Br N2 O CN1Cc2cc(c....
119 5LUU Kd = 8.63 uM 77X C15 H17 N3 O CCC(=O)N1C....
120 4YH3 ic50 = 26 uM Y80 C24 H20 N2 O3 COc1ccc(cc....
121 4X2I ic50 = 0.35 uM 3X0 C18 H17 Cl N4 Cc1nnc2n1-....
122 5F5Z Kd = 86 nM 5VY C26 H35 N7 O2 S Cc1cnc(nc1....
123 4HBY ic50 = 4.4 uM 13F C15 H15 N3 O3 S CN1Cc2cc(c....
124 5D3J Kd = 5.7 uM L33 C20 H27 N3 O4 S CCc1c(c([n....
125 3MUL - GLY GLY BTK ALA PRO ARG LYS GLN n/a n/a
126 4LR6 ic50 = 33 uM 1XA C10 H10 N2 O Cc1c(c(on1....
127 5AD3 Kd = 7.9 nM K6K C26 H30 N10 O3 CN(CCOc1cc....
128 4PCI ic50 = 7.5 uM 2NJ C16 H16 N2 O CN1c2ccccc....
129 5D3T Kd = 12 uM 56Y C19 H23 N3 O3 CCc1c(c([n....
130 5LJ1 ic50 = 6.3 uM 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
131 4O70 ic50 = 19 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
132 4XY9 Kd = 7651 nM 43U C12 H10 Br N5 O COc1ccc(cc....
133 3MXF - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
134 5CFW Kd = 0.78 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
135 5A5S ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
136 4UIY ic50 = 2.512 uM 5V2 C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
137 4LZR Kd = 20 uM LOC C22 H25 N O6 CC(=O)N[C@....
138 4BW1 ic50 = 1.26 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
139 4MEN - 25K C15 H17 N5 Cc1ccc(cc1....
140 4UIZ ic50 = 0.1995 uM N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
141 5KJ0 ic50 = 130 nM 6TB C29 H41 N7 O3 CC[C@@H]1C....
142 4KV1 - THR PHE ALY SER ILE MET LYS n/a n/a
143 5EGU ic50 = 5 uM 5NQ C23 H32 N8 O2 S CCCCc1c(nc....
144 4BW3 ic50 = 501 nM 9BM C25 H26 N4 O4 Cc1c(c(on1....
145 3U5K - 08J C18 H13 Cl F N3 Cc1ncc2n1-....
146 5MGJ Kd = 51 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
147 5OR8 - JR4 C17 H18 F N3 O3 S Cc1cc2c(cc....
148 5FE0 - ALY C8 H16 N2 O3 CC(=O)NCCC....
149 5LVR Kd = 250 uM 78Y C10 H10 N4 O Cc1c(nn(n1....
150 5FDZ Kd = 6.8 uM 5X0 C21 H24 N2 O5 CNC(=O)c1c....
151 5FE1 - 12Q C10 H9 N O CN1c2ccccc....
152 5FE6 Kd = 6910 uM 5WZ C9 H16 N2 O C1CC1C(=O)....
153 5FE2 - 5WV C9 H9 N O CN1Cc2cccc....
154 5FE7 Kd = 488 uM 5WU C10 H14 N2 O2 Cc1c2c(n(n....
155 5FE8 - 5WT C13 H14 N2 O2 CC1=CC(=O)....
156 5FE4 - 5WY C9 H9 N O3 c1cc(c2c(c....
157 5FE9 Kd = 20.98 uM 5WS C12 H14 N2 O3 S CC1=CC(=O)....
158 5FE5 - 2QC C9 H9 N3 S c1cc(ccc1C....
159 5LVQ Kd = 73 uM 2LX C13 H17 N O3 CNC(=O)c1c....
160 5FE3 - 5WX C8 H8 N2 O2 COc1cccc2c....
161 3QZS Kd = 99 uM LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL n/a n/a
162 3QZT - LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL n/a n/a
163 2WP1 - LYS ALA PRO ARG ALY GLN LEU ALA THR LYS n/a n/a
164 4FLP Kd = 190 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
165 4KCX Kd = 37 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
166 4A9I - P9I C15 H13 N2 O C/C(=C/1C=....
167 4UYH ic50 = 0.1995 uM 9S3 C30 H35 N3 O C[C@H]1C[C....
168 4A9H - TVP C12 H15 N O C[C@H]1CCc....
169 4A9F - MB3 C5 H9 N O CN1CCCC1=O
170 4ALG ic50 = 0.5 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
171 2YEK ic50 = 32.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
172 2YDW ic50 = 29.9 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
173 4A9J - TYL C8 H9 N O2 CC(=O)Nc1c....
174 4A9M ic50 = 0.5 uM P9M C17 H22 N2 O3 S Cc1ccc(cc1....
175 4ALH - A9P C11 H11 N O Cc1c(c(on1....
176 4A9E - 3PF C9 H10 N2 O CN1Cc2cccc....
177 4A9O - A9O C12 H13 N O CCc1c(c(no....
178 4AKN ic50 = 0.79 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
179 4A9N ic50 = 1.5 uM A9N C15 H16 N2 O3 S Cc1ccc(cc1....
180 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
181 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
182 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
183 5UEU - 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
184 4Z93 Ki = 12.2 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
185 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
186 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
187 5N18 Kd = 2.1 uM 8HZ C21 H19 N3 O Cc1ccc(cc1....
188 4BJX ic50 = 22 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
189 4UYD ic50 = 79.4 uM V1T C10 H11 N3 O2 CN1c2ccc(c....
190 4XUB ic50 = 1.07 uM 43D C19 H18 N8 Cc1cn(nn1)....
191 4XUA ic50 = 26 uM 43C C21 H18 N6 Cc1cn(nn1)....
192 5MGF Kd = 54 uM 7MW C9 H11 N O3 CCC(=O)c1c....
193 5E9I - F60 C8 H7 N O c1cc(cc2c1....
194 4NRB ic50 = 38 uM 2LX C13 H17 N O3 CNC(=O)c1c....
195 5MGG - 7MU C7 H7 Cl N2 O CNC(=O)c1c....
196 5ORB - JR6 C16 H19 N3 O2 S Cn1c(c2c(n....
197 4NRC ic50 = 241 uM 2LY C8 H9 N O3 S CNC(=O)c1c....
198 5E9K - 5KX C3 H3 Cl N2 c1cnc([nH]....
199 4NRA Kd = 65 uM 2LW C13 H13 Cl N2 O CC(=O)N1CC....
200 5MGE Kd = 87 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
201 4NR9 - ALY C8 H16 N2 O3 CC(=O)NCCC....
202 5E9L - 6AI C7 H7 N3 c1cc2cn[nH....
203 5OR9 Kd = 88 uM JR5 C18 H21 F N4 O3 S Cn1c(c2c(n....
204 5E74 Kd = 39 uM 5KH C25 H19 F3 N2 O3 Cc1ccc(cc1....
205 5E9M - BAE C6 H13 N O CC(C)(C)C(....
206 5DYX - ADE C5 H5 N5 c1[nH]c2c(....
207 5DYU - MZ0 C4 H6 N2 O c1c([nH]cn....
208 5E73 Kd = 23 uM UO1 C19 H18 N2 O3 Cc1ccc(cc1....
209 5DBM ic50 = 0.35 uM 58N C17 H22 N4 O C[C@@H]1CC....
210 5LPM Kd = 2.77 uM 71Y C20 H23 Cl N2 O3 CCc1c(c([n....
211 5NRW - 96N C21 H22 N2 O2 CCc1c(c([n....
212 3P1D - MB3 C5 H9 N O CN1CCCC1=O
213 5LPJ Kd = 10.1 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
214 4TQN Kd = 0.77 uM UL4 C18 H17 N O5 CCOc1ccc(c....
215 5TB6 Kd = 1.53 uM 77X C15 H17 N3 O CCC(=O)N1C....
216 5MQK - QPR C11 H11 N O CC(=O)c1cn....
217 5MQG - F31 C9 H11 N O2 CC(=O)c1cc....
218 5I83 ic50 = 4.1 uM 68Y C18 H20 N2 O2 C[C@@H]1CC....
219 4A9K - TYL C8 H9 N O2 CC(=O)Nc1c....
220 5I86 ic50 = 0.53 uM 69A C18 H19 N3 O2 C[C@@H]1CC....
221 5NU5 Kd = 0.47 uM 99E C21 H22 N2 O4 CCc1c(c([n....
222 5LPK Kd = 3.06 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
223 5I89 ic50 = 0.033 uM 69B C21 H22 N4 O C[C@@H]1CC....
224 5NU3 Kd = 0.23 uM 99E C21 H22 N2 O4 CCc1c(c([n....
225 5J0D Kd = 134 nM 6F9 C27 H35 N3 O5 CCC(=O)N1C....
226 5CGP Kd = 0.12 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
227 5DFD - 59E C23 H21 N5 O3 Cc1nnc2n1-....
228 5XHK - LDR C13 H9 N O c1ccc2c(c1....
229 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
230 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
231 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
232 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
233 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
234 5DW1 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
235 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
236 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
237 5A7C ic50 = 0.00000001 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
238 5TPX Kd = 280 nM 7H7 C21 H24 N6 Cc1nnc2n1n....
239 5WUU ic50 = 0.81 uM 7UU C18 H18 N2 O3 S CN(CCCNC1=....
240 5N17 Kd = 4.8 uM 8FK C19 H18 N2 O3 S CN1c2ccc(c....
241 5N16 Kd = 5 uM 8FN C22 H15 N5 O2 S c1ccc2c(c1....
242 5VOM ic50 = 0.79 uM 9GY C24 H23 N3 O4 C[C@H]1CN(....
243 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
244 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
245 5UOO ic50 = 7.2 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
246 3AQA - BYH C17 H16 N4 S2 CN1c2ccccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THR PHE ALY SER ILE MET LYS; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 THR PHE ALY SER ILE MET LYS 1 1
2 THR PHE LYS LYS THR ASN 0.509259 0.796296
3 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.461538 0.736842
4 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.452991 0.706897
5 THR TYR LYS PHE PHE GLU GLN 0.452991 0.706897
6 ASP PHE SER ILE 0.447619 0.803922
7 ALA GLN THR ALA ARG ALY SER THR 0.447154 0.758621
8 ALA THR ARG ASN PHE SER GLY 0.443548 0.745763
9 VAL ALA PHE ARG SER 0.443478 0.701754
10 ALA PHE THR 0.442105 0.693878
11 GLU THR VAL ARG PHE GLN SER ASP 0.440298 0.745763
12 ARG ILE PHE SER 0.431034 0.75
13 THR LYS CYS VAL PHE MET 0.429752 0.851852
14 PHE SER GLN HIS LYS THR SER TPO ILE 0.428571 0.681159
15 ASP PHE M3L THR ASP 0.420168 0.766667
16 GLU GLN TYR LYS PHE TYR SER VAL 0.416 0.745763
17 NMM ILE PHE SER 0.415254 0.732143
18 ALA ILE PHE GLN SER SER MET THR LYS 0.413534 0.857143
19 ALA PHE THR SER 0.413462 0.795918
20 GLY ARG PHE GLN VAL THR 0.410256 0.610169
21 THR ASN GLU PHE TYR ALA 0.408333 0.672414
22 LEU VAL THR LEU VAL PHE VAL 0.405172 0.74
23 ALA GLN PHE SER ALA SER ALA SER ARG 0.404959 0.741379
24 CYS THR PHE LYS THR LYS THR ASN 0.403361 0.8
25 ASP SER GLY PHE SER PHE GLY SER LYS 0.401961 0.698113
26 LEU SER PRO ASP SER PHE LEU ASN ASP 0.401961 0.78
27 PHE LEU SER THR LYS 0.401709 0.92
28 THR LYS ASN TYR LYS GLN PHE SER VAL 0.401575 0.762712
29 THR TYR PHE ALA VAL LEU MET VAL SER 0.40146 0.741379
30 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UEX; Ligand: 89D; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 5uex.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AX9 BHM 0.03466 0.40211 None
2 2PD4 DCN 0.03131 0.40052 None
3 2PD4 NAD 0.03179 0.40019 None
4 4MSG 2C6 0.01234 0.41945 5.50459
5 4BUY F37 0.0151 0.40925 5.50459
6 4UI8 IY5 0.01844 0.40629 5.50459
7 3T50 FMN 0.01151 0.40109 6.42202
8 3H0A D30 0.01978 0.401 8.25688
9 3KDU NKS 0.03048 0.4108 11.9266
10 4I3V NAD 0.04127 0.40002 17.4312
11 5A89 FMN 0.03598 0.40305 19.2661
12 5A89 ADP 0.03598 0.40305 19.2661
13 3UVD MB3 0.0001726 0.40786 28.4404
14 5LJ0 6XX 0.0000003127 0.62467 34.8624
15 4YC9 4C1 0.00000002771 0.6352 41.2844
16 5I8G 69E 0.00000002535 0.61442 46.789
17 5MG2 7M8 0.000001459 0.54039 48.6239
18 5IGL BMF 0.0000011 0.50181 48.6239
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